1-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid

C16H21NO2 — CID 83945763

IUPAC1-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid
SMILESCC(C)c1cn(C)c2c(C(C)C)cc(C(=O)O)cc12
InChIInChI=1S/C16H21NO2/c1-9(2)12-6-11(16(18)19)7-13-14(10(3)4)8-17(5)15(12)13/h6-10H,1-5H3,(H,18,19)
InChIKeyYUYWZFUCYJODQH-UHFFFAOYSA-N
MW259.35 g/mol
LogP4.12
Rot. Bonds3

About 1-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid

1-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid (PubChem CID 83945763) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid
PubChem CID83945763
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid
SMILESCC(C)c1cn(C)c2c(C(C)C)cc(C(=O)O)cc12
InChIInChI=1S/C16H21NO2/c1-9(2)12-6-11(16(18)19)7-13-14(10(3)4)8-17(5)15(12)13/h6-10H,1-5H3,(H,18,19)
InChIKeyYUYWZFUCYJODQH-UHFFFAOYSA-N
XLogP4.12
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-butyl-1-methyl-7-propan-2-ylindole-5-carboxylic acid
CID 83945764
7-tert-butyl-1,3-di(propan-2-yl)indole-5-carboxylic acid
CID 83945610
1-(3-hydroxypropyl)-3-methyl-7-propan-2-ylindole-5-carboxylic acid
CID 83945803
1-butyl-7-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83945985
1-butyl-7-ethyl-3-propan-2-ylindole-5-carboxylic acid
CID 83945892
1-methyl-5-methylsulfonyl-3-propan-2-ylindole-7-carboxylic acid
CID 67814566
4-methoxy-3,5-di(propan-2-yl)benzoic acid
CID 15895030
1-(3-hydroxypropyl)-2-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid
CID 83964145
3,7-dimethyl-1-propan-2-ylindole-5-carboxylic acid
CID 83945973
7-tert-butyl-3-(1-hydroxyethyl)-1-propan-2-ylindole-5-carboxylic acid
CID 83945606
3-(1-hydroxyethyl)-2-methyl-7-propan-2-yl-1H-indole-5-carboxylic acid
CID 83964423
1-butyl-3-formyl-2-methyl-7-propan-2-ylindole-5-carboxylic acid
CID 83947184

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid?
The IUPAC name of 1-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid (CID 83945763) is 1-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid?
The canonical SMILES for 1-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid is CC(C)c1cn(C)c2c(C(C)C)cc(C(=O)O)cc12.
What is the InChIKey of 1-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid?
The InChIKey is YUYWZFUCYJODQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-9(2)12-6-11(16(18)19)7-13-14(10(3)4)8-17(5)15(12)13/h6-10H,1-5H3,(H,18,19).
What are the key properties of 1-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid?
1-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid has a molecular weight of 259.35 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid is sourced from PubChem (CID 83945763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).